5JIB

Crystal structure of the Thermotoga maritima acetyl esterase (TM0077) complex with a substrate analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-27
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	89.810, 115.780, 103.200
Unit cell angles	90.00, 109.98, 90.00

Refinement procedure

Resolution	45.970 - 1.860
R-factor	0.1566
Rwork	0.155
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fdf
RMSD bond length	0.019
RMSD bond angle	1.845
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.1.30)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.970	1.890
High resolution limit [Å]	1.860	1.860
Rmerge	0.072	0.360
Rmeas	0.077
Rpim	0.028
Total number of observations	1178812
Number of reflections	156655
<I/σ(I)>	19	5.1
Completeness [%]	94.3	70.7
Redundancy	7.5	6.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.05 M ammonium sulfate, 0.1 M Bis-Tris pH 6.5 and 30% (V/V) pentaerythritolethoxylate (15/4 EO/OH)